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ENAMINE-ZINC02627991

 MMsINC code: MMs01260211
Type: Neutral
Formula: C19H28N2O4
SMILES:   O(CC(O)CN1CCC(CC1)C(=O)N)c1ccc(cc1)CCC(=O)C
InChI:   InChI=1/C19H28N2O4/c1-14(22)2-3-15-4-6-18(7-5-15)25-13-17(23)12-21-10-8-16(9-11-21)19(20)24/h4-7,16-17,23H,2-3,8-13H2,1H3,(H2,20,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.443 g/mol  logS: -1.97369  SlogP: 1.14517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0246303  Sterimol/B1: 2.57796  Sterimol/B2: 2.70283  Sterimol/B3: 4.11098
  Sterimol/B4: 5.42298  Sterimol/L: 23.0351 
 
 Surface and Volume Properties
  Accessible surface: 662.618  Positive charged surface: 468.581  Negative charged surface: 194.037  Volume: 348.125
  Hydrophobic surface: 478.494  Hydrophilic surface: 184.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01260212
ENAMINE-ZINC02627991